Publications
Showing entries 241 - 260 out of 632
2016
Lahnsteiner J, Kresse G, Kumar A, Sarma DD, Franchini C, Bokdam M. Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective. Physical Review B. 2016 Dec 28;94(21):214114 . doi: 10.1103/PhysRevB.94.214114
Göltl F, Michel C, Andrikopoulos PC, Love AM, Hafner J, Hermans I et al. Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites. ACS Catalysis. 2016 Dec 2;6(12):8404-8409. doi: 10.1021/acscatal.6b02640
Liu P, Reticcioli M, Kim B, Continenza A, Kresse G, Sarma DD et al. Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique. Physical Review B. 2016 Nov 28;94(19):195145. doi: 10.1103/PhysRevB.94.195145
Li R, Xu Y, He J, Ullah S, Li J, Liu JM et al. Weyl Ferroelectric Semimetal. arXiv.org. 2016 Oct 23.
Wickramaratne D, Shen JX, Dreyer CE, Engel M, Marsman M, Kresse G et al. Iron as a source of efficient Shockley-Read-Hall recombination in GaN. Applied Physics Letters. 2016 Oct 17;109(16):162107. doi: 10.1063/1.4964831
Liu P, Kaltak M, Klimes J, Kresse G. Cubic scaling GW: Towards fast quasiparticle calculations. Physical Review B. 2016 Oct 5;94(16):165109. doi: 10.1103/PhysRevB.94.165109
Starke R, Schober GAH. Relativistic covariance of Ohm's law. International Journal of Modern Physics D. 2016 Oct;25(11):1640010. doi: 10.1142/S0218271816400101
Bokdam M, Sander T, Stroppa A, Picozzi S, Sarma DD, Franchini C et al. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites. Scientific Reports. 2016 Jun 28;6:28618. doi: 10.1038/srep28618
Steiner S, Khmelevskyi S, Marsman M, Kresse G. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys. Physical Review B. 2016 Jun 23;93(22):224425. doi: 10.1103/PhysRevB.93.224425
Amlaki T, Bokdam M, Kelly PJ. Z(2) Invariance of Germanene on MoS2 from First Principles. Physical Review Letters. 2016 Jun 21;116(25):256805. doi: 10.1103/PhysRevLett.116.256805
An H, Han JY, Kim B, Song J, Jeong SY, Franchini C et al. Large enhancement of the photovoltaic effect in ferroelectric complex oxides through bandgap reduction. Scientific Reports. 2016 Jun 17;6:28313. doi: 10.1038/srep28313
Maggio E, Kresse G. Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation. Physical Review B. 2016 Jun 7;93(23):235113. doi: 10.1103/PhysRevB.93.235113
Kim B, Kim BH, Kim K, Min BI. Substrate-tuning of correlated spin-orbit oxides revealed by optical conductivity calculations. Scientific Reports. 2016 Jun 3;6:27095. doi: 10.1038/srep27095
Ibrahim IAM, Lenčéš Z, Benco L, Šajgalík P. Lanthanide-doped LaSi3N5 based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations. Journal of Luminescence. 2016 Apr;172:83-91. doi: 10.1016/j.jlumin.2015.11.033
Lejaeghere K, Bihlmayer G, Bjoerkman T, Blaha P, Bluegel S, Blum V et al. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):1415. aad3000. doi: 10.1126/science.aad3000
Benco L. Electronic Structure of Zn+-Modified Zeolite: A Density Functional Theory Study of Ferrierite. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2016 Mar 24;120(11):6031-6038. doi: 10.1021/acs.jpcc.5b12079
Reticcioli M, Profeta G, Franchini C, Continenza A. Effective band structure of Ru-doped BaFe2As2. Journal of Physics: Conference Series. 2016 Mar 1;689(1):012027. doi: 10.1088/1742-6596/689/1/012027
Kovacik R, Murthy SS, Quiroga CE, Ederer C, Franchini C. Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La,Pr,Nd,Sm,Eu, and Gd). Physical Review B. 2016 Feb 19;93(7):075139. doi: 10.1103/PhysRevB.93.075139
Maggio E, Martsinovich N, Troisi A. Continuum and atomistic description of excess electrons in TiO2. Journal of Physics: Condensed Matter. 2016 Jan 25;28(7):074004. doi: 10.1088/0953-8984/28/7/074004
He J, Franchini C, Rondinelli JM. Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials. Chemistry of Materials. 2016 Jan 12;28(1):25–29. Epub 2015 Dec 8. doi: 10.1021/acs.chemmater.5b03356
Showing entries 241 - 260 out of 632